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37 #if !defined(_LIN_TRANS_H_)
38 #define _LIN_TRANS_H_ 1
41 #define EXTERN_C extern "C"
50 const real *vec,
real* trans_vec,
int nThreads);
Treal template_blas_sqrt(Treal x)
real fZZ
Definition: dft_common.h:75
void getexp_blocked_lda(int nbast, const real *dmat, const real *gao, const int *nblocks, const int(*iblocks)[2], int ldaib, real *tmp, int nvclen, real *rho)
Computes the expectation value <o|dmat|o'> for a nonsymmetric matrix and given set of precomputed orb...
Definition: rho-mat.cc:264
int bas_bl_cnt[8]
Definition: integrator.h:58
#define BASBLOCK(grid, isym)
Definition: integrator.h:61
Definition: dft_common.h:70
Definition: functionals.h:375
int noOfBasisFuncs
Definition: basisinfo.h:120
Common DFT routines. Mostly functional mixing.
#define restrict
Definition: lin_trans.cc:62
real fG
Definition: dft_common.h:81
#define LOG_CAT_ERROR
Definition: output.h:47
#define DFT_MAX_BLLEN
Limit for the number of grid point batch length.
Definition: aos.h:41
static void * dft_lin_resp_worker(void *data)
Definition: lin_trans.cc:318
double ergo_real
Definition: realtype.h:69
int nThreads
Definition: lin_trans.cc:314
real * res
Definition: lin_trans.cc:72
EXTERN_C real dft_lin_resp_mt(const BasisInfoStruct &bis, const Molecule &mol, const Dft::GridParams &gss, const real *dens, const real *vec, real *trans_vec)
Definition: lin_trans.cc:344
real fRG
Definition: dft_common.h:78
EXTERN_C real dft_lin_respao(const BasisInfoStruct &bis, const Molecule &mol, const Dft::GridParams &gss, const real *dens, const real *vec, real *trans_vec, int nThreads)
dft_lin_respao performs the transformation of given transition density
Definition: lin_trans.cc:252
real rhoa
Definition: functionals.h:376
real integrate(int ndmat, const FullMatrix *const *dmat, const BasisInfoStruct &bis, const Molecule &mol, const Dft::GridParams &gss, int nThreads, DftBlockCallback cb, void *cb_data)
int vecs_in_batch
Definition: lin_trans.cc:74
Definition: grid_matrix.h:53
const BasisInfoStruct * bis
Definition: lin_trans.cc:307
Definition: basisinfo.h:112
ergo_real real
Definition: test.cc:46
#define LOG_AREA_LR
Definition: output.h:59
const real * kappa
Definition: lin_trans.cc:71
int trplet
Definition: lin_trans.cc:74
real fRR
Definition: dft_common.h:73
const real * inputVec
Definition: lin_trans.cc:311
Definition: integrator.h:49
int curr_point
Definition: integrator.h:89
real * weight
Definition: integrator.h:52
Definition: lin_trans.cc:70
A structure describing the grid settings.
Definition: grid_params.h:59
real rhob
Definition: functionals.h:376
union DftIntegratorBl_::@0 r
real electrons
Definition: lin_trans.cc:313
real * vt
Definition: lin_trans.cc:73
const Dft::GridParams * gss
Definition: lin_trans.cc:309
real * transformedVec
Definition: lin_trans.cc:312
EXTERN_C int dft_get_num_threads(void)
Definition: dft_common.cc:203
void(* DftBlockCallback)(DftIntegratorBl *grid, real *tmp, int bllen, int blstart, int blend, void *cb_data)
Definition: integrator.h:97
static void lin_resp_cb_b_gga(DftIntegratorBl *grid, real *restrict tmp, int bllen, int blstart, int blend, LinRespBlData *data)
Definition: lin_trans.cc:142
#define dal_new(sz, tp)
Definition: dft_common.h:125
int nbast
Definition: lin_trans.cc:74
IsGGAFunc is_gga
Definition: functionals.h:403
real fZG
Definition: dft_common.h:79
void getexp_blocked_gga(int nbast, const real *dmat, const real *gao, const int *nblocks, const int(*iblocks)[2], int ldaib, real *tmp, int nvclen, real(*rgrad)[4])
Computes the expectation value <o|dmat|o'> and its derivatives for a nonsymmetric matrix and given se...
Definition: rho-mat.cc:326
void print(int area, const char *routine)
Definition: utilities.h:111
real fGG
Definition: dft_common.h:80
static pthread_mutex_t dft_prop_mutex
Definition: lin_trans.cc:49
Basic OS access utilities.
#define LOG_CAT_INFO
Definition: output.h:49
Functional * selected_func
Definition: functionals.c:106
real * rho
Definition: integrator.h:76
EXTERN_C real dft_lin_respao(const BasisInfoStruct &bis, const Molecule &mol, const Dft::GridParams &gss, const real *dens, const real *vec, real *trans_vec, int nThreads)
dft_lin_respao performs the transformation of given transition density
Definition: lin_trans.cc:252
int min(int a, int b)
Definition: lin_trans.cc:66
real fZ
Definition: dft_common.h:72
real * atv
Definition: integrator.h:53
Definition: lin_trans.cc:306
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
int(* basblocks)[2]
Definition: integrator.h:60
#define EXTERN_C
Definition: dft.h:45
EXTERN_C real dft_lin_resp_mt(const BasisInfoStruct &bis, const Molecule &mol, const Dft::GridParams &gss, const real *dens, const real *vec, real *trans_vec)
Definition: lin_trans.cc:344
EXTERN_C void dftpot1_(SecondDrv *ds, const real *w, const FunDensProp *dp, const int *triplet)
Definition: dft_common.cc:776
real fRZ
Definition: dft_common.h:74
const Molecule * mol
Definition: lin_trans.cc:308
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
Generic matrix interface. It is not optimized for speed.
int getNumberOfElectrons() const
Compute total number of electrons.
Definition: molecule.cc:158
const real * density
Definition: lin_trans.cc:310
#define EXTERN_C
Definition: lin_trans.h:43
int nsym
Definition: integrator.h:58
static void lin_resp_cb_b_lda(DftIntegratorBl *grid, real *restrict tmp, int bllen, int blstart, int blend, LinRespBlData *data)
Definition: lin_trans.cc:78
#define LOG_AREA_DFT
Definition: output.h:62
Time-measuring class.
Definition: utilities.h:80
Functionality for writing output messages to a text file.
int shl_bl_cnt
Definition: integrator.h:58